CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27041_p7 (7552)

Formula C₅H₉NO₄

MW 147.13

InChIKey HWNGLKPRXKKTPK-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -4.42

logP -1.6924

PSA 94.37

MR 35.8098

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.26148

PM7_Total_Energy_ev -2102.37575

PM7_Electronic_Energy_ev -10069.43853

PM7_Dipole_Debye 10.49057

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.585

PM7_LUMO_Energy_ev 0.017

PM7_COSMO_Area_square_ang 159.24

PM7_COSMO_Volue_cubic_ang 161.04

PM7_Electron_Affinity_ev -0.017

PM7_Ionization_Energy_ev 9.585

PM7_Energy_Gap_ev 9.602

PM7_Global_Hardness_ev 4.801

PM7_Global_Softness_ev 0.20828993959591752

PM7_Chemical_Potential_ev -4.784

PM7_Electronigativity_ev 4.784

PM7_Back_Donation_Energy_ev -1.20025

PM7_Electrophilicity_ev 2.3835300978962715

OPENEYE_Name (2~{S},3~{S},4~{S})-3,4-dihydroxypyrrolidin-1-ium-2-carboxylate

SMILES C(=O)(C1C(C(C[NH2+]1)O)O)[O-]

Canonical_SMILES O[C@H]1C[NH2+][C@@H]([C@@H]1O)C(=O)O

InChI 1/C5H9NO4/c7-2-1-6-3(4(2)8)5(9)10/h2-4,6-8H,1H2,(H,9,10)/f/h6H

InChI_3D 1S/C5H9NO4/c7-2-1-6-3(4(2)8)5(9)10/h2-4,6-8H,1H2,(H,9,10)/p+1/t2-,3-,4+/m0/s1

AuxInfo 1/1/N:2,4,3,5,1,6,9,10,7,8/E:(9,10)/F:m/E:m/rA:19cCCCCCN+OO-OOHHHHHHHHH/rB:;s1;s2;s3s4;s2s3;d1;s1;s4;s5;s2;s2;s3;s4;s5;s6;s9;s10;s6;/rC:2.1899,2.4664,0;-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;.5008,1.5426,0;3.1899,2.4653,0;1.6908,3.333,0;.1814,-1.7406,0;2.7127,-.3666,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.4893,-.1031,0;.9488,-.4972,0;.1654,1.9134,0;-.2234,-2.0341,0;2.8664,-.8424,0;.835,1.9145,0;

Duplicates ChEBI27041_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027000-0000027249/ChEBI27041_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027000-0000027249/ChEBI27041_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027000-0000027249/ChEBI27041_p7.sdf

Formula	C₅H₉NO₄
MW	147.13
InChIKey	HWNGLKPRXKKTPK-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-4.42
logP	-1.6924
PSA	94.37
MR	35.8098
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.26148
PM7_Total_Energy_ev	-2102.37575
PM7_Electronic_Energy_ev	-10069.43853
PM7_Dipole_Debye	10.49057
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.585
PM7_LUMO_Energy_ev	0.017
PM7_COSMO_Area_square_ang	159.24
PM7_COSMO_Volue_cubic_ang	161.04
PM7_Electron_Affinity_ev	-0.017
PM7_Ionization_Energy_ev	9.585
PM7_Energy_Gap_ev	9.602
PM7_Global_Hardness_ev	4.801
PM7_Global_Softness_ev	0.20828993959591752
PM7_Chemical_Potential_ev	-4.784
PM7_Electronigativity_ev	4.784
PM7_Back_Donation_Energy_ev	-1.20025
PM7_Electrophilicity_ev	2.3835300978962715
OPENEYE_Name	(2~{S},3~{S},4~{S})-3,4-dihydroxypyrrolidin-1-ium-2-carboxylate
SMILES	C(=O)(C1C(C(C[NH2+]1)O)O)[O-]
Canonical_SMILES	O[C@H]1C[NH2+][C@@H]([C@@H]1O)C(=O)O
InChI	1/C5H9NO4/c7-2-1-6-3(4(2)8)5(9)10/h2-4,6-8H,1H2,(H,9,10)/f/h6H
InChI_3D	1S/C5H9NO4/c7-2-1-6-3(4(2)8)5(9)10/h2-4,6-8H,1H2,(H,9,10)/p+1/t2-,3-,4+/m0/s1
AuxInfo	1/1/N:2,4,3,5,1,6,9,10,7,8/E:(9,10)/F:m/E:m/rA:19cCCCCCN+OO-OOHHHHHHHHH/rB:;s1;s2;s3s4;s2s3;d1;s1;s4;s5;s2;s2;s3;s4;s5;s6;s9;s10;s6;/rC:2.1899,2.4664,0;-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;.5008,1.5426,0;3.1899,2.4653,0;1.6908,3.333,0;.1814,-1.7406,0;2.7127,-.3666,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;-.4893,-.1031,0;.9488,-.4972,0;.1654,1.9134,0;-.2234,-2.0341,0;2.8664,-.8424,0;.835,1.9145,0;
Duplicates	ChEBI27041_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027000-0000027249/ChEBI27041_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027000-0000027249/ChEBI27041_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027000-0000027249/ChEBI27041_p7.sdf